N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

C26H33F3N6O2S — CID 164918131

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918131) has the molecular formula C26H33F3N6O2S and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918131
• Molecular Formula: C26H33F3N6O2S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.23
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• SMILES: [H]N=S1(=O)CCC(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3nc2OCCN(C)C)CC1
• InChI: InChI=1S/C26H33F3N6O2S/c1-15(18-6-5-7-19(22(18)27)23(28)29)31-24-21-14-20(17-8-12-38(30,36)13-9-17)26(37-11-10-35(3)4)34-25(21)33-16(2)32-24/h5-7,14-15,17,23,30H,8-13H2,1-4H3,(H,31,32,33,34)/t15-,17?,38?/m1/s1
• InChIKey: RJDFEAYZTSXTPC-HYCHAJNKSA-N
• XLogP: 5.45
• TPSA: 104.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 164918131) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine is [H]N=S1(=O)CCC(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3nc2OCCN(C)C)CC1.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is RJDFEAYZTSXTPC-HYCHAJNKSA-N. The full InChI is InChI=1S/C26H33F3N6O2S/c1-15(18-6-5-7-19(22(18)27)23(28)29)31-24-21-14-20(17-8-12-38(30,36)13-9-17)26(37-11-10-35(3)4)34-25(21)33-16(2)32-24/h5-7,14-15,17,23,30H,8-13H2,1-4H3,(H,31,32,33,34)/t15-,17?,38?/m1/s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 550.65 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).